(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol

C32H45ClN2O3 — CID 167510278

IUPAC(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol
SMILESC[C@H](CCc1ncc2cc(Cl)ccc2n1)[C@H]1CC[C@H]2[C@H]3CC(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C32H45ClN2O3/c1-18(4-9-30-34-17-19-12-22(33)5-8-27(19)35-30)25-6-7-26-24-14-21(16-29(38)32(25,26)3)31(2)11-10-23(36)13-20(31)15-28(24)37/h5,8,12,17-18,20-21,23-26,28-29,36-38H,4,6-7,9-11,13-16H2,1-3H3/t18-,20+,21?,23-,24-,25-,26+,28-,29+,31+,32-/m1/s1
InChIKeyYIZBOLORDAPELS-GIFWSITRSA-N
MW541.18 g/mol
LogP6.20
Rot. Bonds4

About (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol

(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol (PubChem CID 167510278) has the molecular formula C32H45ClN2O3 and a molecular weight of 541.18 g/mol. Its IUPAC name is (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol.

Molecular Properties

Compound Name(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol
PubChem CID167510278
Molecular FormulaC32H45ClN2O3
Molecular Weight541.18 g/mol
Exact Mass540.31
IUPAC Name(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol
SMILESC[C@H](CCc1ncc2cc(Cl)ccc2n1)[C@H]1CC[C@H]2[C@H]3CC(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C32H45ClN2O3/c1-18(4-9-30-34-17-19-12-22(33)5-8-27(19)35-30)25-6-7-26-24-14-21(16-29(38)32(25,26)3)31(2)11-10-23(36)13-20(31)15-28(24)37/h5,8,12,17-18,20-21,23-26,28-29,36-38H,4,6-7,9-11,13-16H2,1-3H3/t18-,20+,21?,23-,24-,25-,26+,28-,29+,31+,32-/m1/s1
InChIKeyYIZBOLORDAPELS-GIFWSITRSA-N
XLogP6.20
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol with MolForge

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Related Compounds

(3R,5S,7R,8R,10S,12S,13R,14S,17R)-17-[(2R)-4-(7-chloroquinazolin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167509651
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170260131
(3R,5R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 170259902
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(5-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510200
(3R,5S,7R,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 170259810
(3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 167510107
(4R)-N-(3-chlorophenyl)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155941590
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510360
(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 163039749
5-fluoro-6-methyl-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one
CID 170259740
(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-17-[(2S)-5,5-dichloro-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 162813356
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol?
The IUPAC name of (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol (CID 167510278) is (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol.
What is the SMILES notation for (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol?
The canonical SMILES for (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol is C[C@H](CCc1ncc2cc(Cl)ccc2n1)[C@H]1CC[C@H]2[C@H]3CC(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.
What is the InChIKey of (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol?
The InChIKey is YIZBOLORDAPELS-GIFWSITRSA-N. The full InChI is InChI=1S/C32H45ClN2O3/c1-18(4-9-30-34-17-19-12-22(33)5-8-27(19)35-30)25-6-7-26-24-14-21(16-29(38)32(25,26)3)31(2)11-10-23(36)13-20(31)15-28(24)37/h5,8,12,17-18,20-21,23-26,28-29,36-38H,4,6-7,9-11,13-16H2,1-3H3/t18-,20+,21?,23-,24-,25-,26+,28-,29+,31+,32-/m1/s1.
What are the key properties of (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol?
(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol has a molecular weight of 541.18 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol is sourced from PubChem (CID 167510278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).